3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride

C24H33Cl2N9O2 — CID 73438248

IUPAC3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride
SMILESCN(CCc1ccccc1)C(=O)C[N+]12CCC(CC1)[C@H](/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)C2.[Cl-]
InChIInChI=1S/C24H32ClN9O2.ClH/c1-33(10-7-15-5-3-2-4-6-15)18(35)14-34-11-8-16(9-12-34)17(13-34)29-24(28)32-23(36)19-21(26)31-22(27)20(25)30-19;/h2-6,16-17H,7-14H2,1H3,(H6-,26,27,28,29,31,32,36);1H/t16?,17-,34?;/m1./s1
InChIKeyRUULAMHCCJCXDD-BAWYZTNTSA-N
MW550.50 g/mol
LogP-2.35
Rot. Bonds7

About 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride

3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride (PubChem CID 73438248) has the molecular formula C24H33Cl2N9O2 and a molecular weight of 550.50 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride
PubChem CID73438248
Molecular FormulaC24H33Cl2N9O2
Molecular Weight550.50 g/mol
Exact Mass549.21
IUPAC Name3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride
SMILESCN(CCc1ccccc1)C(=O)C[N+]12CCC(CC1)[C@H](/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)C2.[Cl-]
InChIInChI=1S/C24H32ClN9O2.ClH/c1-33(10-7-15-5-3-2-4-6-15)18(35)14-34-11-8-16(9-12-34)17(13-34)29-24(28)32-23(36)19-21(26)31-22(27)20(25)30-19;/h2-6,16-17H,7-14H2,1H3,(H6-,26,27,28,29,31,32,36);1H/t16?,17-,34?;/m1./s1
InChIKeyRUULAMHCCJCXDD-BAWYZTNTSA-N
XLogP-2.35
TPSA165.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.50
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride (CID 73438248) is 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride is CN(CCc1ccccc1)C(=O)C[N+]12CCC(CC1)[C@H](/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)C2.[Cl-].
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride?
The InChIKey is RUULAMHCCJCXDD-BAWYZTNTSA-N. The full InChI is InChI=1S/C24H32ClN9O2.ClH/c1-33(10-7-15-5-3-2-4-6-15)18(35)14-34-11-8-16(9-12-34)17(13-34)29-24(28)32-23(36)19-21(26)31-22(27)20(25)30-19;/h2-6,16-17H,7-14H2,1H3,(H6-,26,27,28,29,31,32,36);1H/t16?,17-,34?;/m1./s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride?
3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride has a molecular weight of 550.50 g/mol, XLogP of -2.35, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride is sourced from PubChem (CID 73438248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).